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ENAMINE-ZINC00125654

 MMsINC code: MMs01224629
Type: Neutral
Formula: C19H19N5
SMILES:   n1n(c(N2CCCCC2)c(C=C(C#N)C#N)c1C)-c1ccccc1
InChI:   InChI=1/C19H19N5/c1-15-18(12-16(13-20)14-21)19(23-10-6-3-7-11-23)24(22-15)17-8-4-2-5-9-17/h2,4-5,8-9,12H,3,6-7,10-11H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.396 g/mol  logS: -4.08871  SlogP: 3.60159  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152266  Sterimol/B1: 2.31038  Sterimol/B2: 2.75668  Sterimol/B3: 4.61325
  Sterimol/B4: 9.63723  Sterimol/L: 15.3235 
 
 Surface and Volume Properties
  Accessible surface: 556.325  Positive charged surface: 322.295  Negative charged surface: 234.03  Volume: 318.75
  Hydrophobic surface: 404.77  Hydrophilic surface: 151.555
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.